Information card for entry 7227533

Structure parameters

• Formula: C12 H26 N8 O7 S2 Zn
• Calculated formula: C12 H26 N8 O7 S2 Zn
• SMILES: [Zn]123([N](=C(C(C)=[N]1NC(NC(C)C)=[S]3)C)NC(NC(C)C)=[S]2)[OH2].N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Structural diversity and supramolecular architectures of Zn(ii), Cu(ii) and Ni(ii) complexes by selective control of the degree of deprotonation of diacetyl bis(4-isopropyl-3-thiosemicarbazone)
• Authors of publication: González-García, Cristina; Mendiola, M. Antonia; Perles, Josefina; López-Torres, Elena
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 1035
• a: 9.8803 ± 0.0002 Å
• b: 24.2747 ± 0.0005 Å
• c: 10.4047 ± 0.0002 Å
• α: 90°
• β: 114.042 ± 0.001°
• γ: 90°
• Cell volume: 2278.99 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No